(5S,7S,7aS)-5-[(5R)-5-[(2S)-4-hydroxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol

C21H34O2 — CID 10591672

IUPAC(5S,7S,7aS)-5-[(5R)-5-[(2S)-4-hydroxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol
SMILESCC1=C2C[C@](O)(C3=C(C)CC[C@@H]3[C@@H](C)CCO)C[C@H](C)[C@@H]2CC1
InChIInChI=1S/C21H34O2/c1-13-5-7-17-16(4)11-21(23,12-19(13)17)20-15(3)6-8-18(20)14(2)9-10-22/h14,16-18,22-23H,5-12H2,1-4H3/t14-,16-,17-,18+,21-/m0/s1
InChIKeyWVPNLRVTGZUVDI-GQXXFKRGSA-N
MW318.50 g/mol
LogP4.62
Rot. Bonds4

About (5S,7S,7aS)-5-[(5R)-5-[(2S)-4-hydroxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol

(5S,7S,7aS)-5-[(5R)-5-[(2S)-4-hydroxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol (PubChem CID 10591672) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (5S,7S,7aS)-5-[(5R)-5-[(2S)-4-hydroxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol.

Molecular Properties

Compound Name(5S,7S,7aS)-5-[(5R)-5-[(2S)-4-hydroxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol
PubChem CID10591672
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name(5S,7S,7aS)-5-[(5R)-5-[(2S)-4-hydroxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol
SMILESCC1=C2C[C@](O)(C3=C(C)CC[C@@H]3[C@@H](C)CCO)C[C@H](C)[C@@H]2CC1
InChIInChI=1S/C21H34O2/c1-13-5-7-17-16(4)11-21(23,12-19(13)17)20-15(3)6-8-18(20)14(2)9-10-22/h14,16-18,22-23H,5-12H2,1-4H3/t14-,16-,17-,18+,21-/m0/s1
InChIKeyWVPNLRVTGZUVDI-GQXXFKRGSA-N
XLogP4.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.50
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5S,7S,7aS)-5-[(5R)-5-[(2S)-4-hydroxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,7S,7aS)-5-[(5R)-5-[(2S)-4-hydroxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol?
The IUPAC name of (5S,7S,7aS)-5-[(5R)-5-[(2S)-4-hydroxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol (CID 10591672) is (5S,7S,7aS)-5-[(5R)-5-[(2S)-4-hydroxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol.
What is the SMILES notation for (5S,7S,7aS)-5-[(5R)-5-[(2S)-4-hydroxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol?
The canonical SMILES for (5S,7S,7aS)-5-[(5R)-5-[(2S)-4-hydroxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol is CC1=C2C[C@](O)(C3=C(C)CC[C@@H]3[C@@H](C)CCO)C[C@H](C)[C@@H]2CC1.
What is the InChIKey of (5S,7S,7aS)-5-[(5R)-5-[(2S)-4-hydroxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol?
The InChIKey is WVPNLRVTGZUVDI-GQXXFKRGSA-N. The full InChI is InChI=1S/C21H34O2/c1-13-5-7-17-16(4)11-21(23,12-19(13)17)20-15(3)6-8-18(20)14(2)9-10-22/h14,16-18,22-23H,5-12H2,1-4H3/t14-,16-,17-,18+,21-/m0/s1.
What are the key properties of (5S,7S,7aS)-5-[(5R)-5-[(2S)-4-hydroxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol?
(5S,7S,7aS)-5-[(5R)-5-[(2S)-4-hydroxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol has a molecular weight of 318.50 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S,7aS)-5-[(5R)-5-[(2S)-4-hydroxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol is sourced from PubChem (CID 10591672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).